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= Description =
After four years of development by numerous NMR spectroscopists, the relaxation dispersion analysis in relax is finally ready for release! [Morin 2014] This support is complete and includes almost all analytic and numeric dispersion models in existence. These have been labelled as [[R2eff]], [[No Rex]], [[LM63]] [Luz and Meiboom 1963], [[LM63 3-site]] [Luz and Meiboom 1963], [[CR72]] [Carver and Richards 1972], [[IT99]] [Ishima and Torchia 1999], [[TSMFK01]] [Tollinger et al., 2001], [[NS CPMG 2-site expanded]], [[NS CPMG 2-site 3D]], [[NS CPMG 2-site star]], [[M61]] [Meiboom 1961], [[DPL94]] [Davis et al., 1994], [[TP02]], [[TAP03]], [[MP05]], [[NS R1rho 2-site]], [[MQ CR72]], and [[MMQ 2-site]], mainly named after the authors and publication date. It includes support for single, zero, double, and multiple quantum CPMG data, including combined proton-heteronuclear data, and off-resonance R1rho data. An automated protocol has been developed to simplify the analysis and a GUI has been designed around this auto-analysis. Calculations have been [[OpenMPI|parallelised]] at the spin cluster and Monte Carlo simulation level for speed.
* The [[R2eff]] model - used to determine the R2eff or R1rho values and errors required as the base data for all other models.
* The [[No Rex]] model - the model for no chemical exchange being present.
* The [[LM63]] SQ CPMG-type analytic model - the original Luz and Meiboom 1963 2-site fast exchange equation with parameters {R20, ..., phi_ex, kex}[Luz and Meiboom 1963].* The [[LM63 3-site]] SQ CPMG-type analytic model - the original Luz and Meiboom 1963 3-site fast exchange equation with parameters {R20, ..., phi_exB, k_B, phi_exC, k_C}[Luz and Meiboom 1963].* The [[CR72]] SQ CPMG-type analytic model - the reduced Carver and Richards 1972 2-site equation for most time scales whereby the simplification R20A = R20B is assumed with the parameters {R20, ..., pA, dw, kex}[Carver and Richards 1972].* The [[CR72 full]] SQ CPMG-type analytic model - the full Carver and Richards 1972 2-site equation for most time scales with parameters {R20A, R20B, ..., pA, dw, kex}[Carver and Richards 1972].* The [[IT99]] SQ CPMG-type analytic model - the Ishima and Torchia 1999 2-site model for all time scales with pA >> pB and with parameters {R20, ..., phi_ex, pA.dw^2, kex}[Ishima and Torchia 1999].* The [[TSMFK01]] SQ CPMG-type analytic model - the Tollinger et al., 2001 2-site very-slow exchange model for time scales within range of microsecond to second time scale with parameters are {R20A, ..., dw, k_AB}[Tollinger et al., 2001].
* The [[NS CPMG 2-site expanded]] SQ CPMG-type numeric model - A model for 2-site exchange expanded using Maple by Nikolai Skrynnikov (Tollinger et al., 2001) with the parameters {R20, ..., pA, dw, kex}.
* The [[NS CPMG 2-site 3D]] SQ CPMG-type numeric model - the reduced model for 2-site exchange using 3D magnetisation vectors whereby the simplification R20A = R20B is assumed with the parameters {R20, ..., pA, dw, kex}.
* The [[NS CPMG 2-site star]] SQ CPMG-type numeric model - the reduced model for 2-site exchange using complex conjugate matrices whereby the simplification R20A = R20B is assumed with the parameters {R20, ..., pA, dw, kex}.
* The [[NS CPMG 2-site star full]] SQ CPMG-type numeric model - the full model for 2-site exchange using complex conjugate matrices with parameters {R20A, R20B, ..., pA, dw, kex}.
* The [[M61]] R1rho-type analytic model - the Meiboom 1961 2-site fast exchange equation for on-resonance data with parameters {R1rho', ..., phi_ex, kex}[Meiboom 1961].* The [[M61 skew]] R1rho-type analytic model - the Meiboom 1961 2-site equation for all time scales with pA >> pB and with parameters {R1rho', ..., pA, dw, kex}[Meiboom 1961].* The [[DPL94]] R1rho-type analytic model - the Davis et al., 1994 2-site fast exchange equation extending the 'M61' model for off-resonance data with parameters {R1rho', ..., phi_ex, kex}[Davis et al., 1994].
* The [[TP02]] R1rho-type analytic model - the Trott and Palmer 2002 2-site equation for all time scales with pA >> pB and with parameters {R1rho', ..., pA, dw, kex}.
* The [[TAP03]] R1rho-type analytic model - the Trott et al., 2003 off-resonance 2-site equation for all time scales with the weak condition pA >> pB and with parameters {R1rho', ..., pA, dw, kex}.
= References =
* [*Carver and Richards 1972] Carver, J. P. and Richards, R. E. (1972). General 2-site solution for chemical exchange produced dependence of T2 upon Carr-Purcell pulse separation. ''J. Magn. Reson.'', '''6'''(1), 89-105. (DOI [http://dx.doi.org/10.1016/0022-2364(72)90090-X 10.1016/0022-2364(72)90090-X]).
* [*d'Auvergne and Gooley 2006] d’Auvergne, E. J. and Gooley, P. R. (2006). Model-free model elimination: A new step in the model-free dynamic analysis of NMR relaxation data. ''J. Biomol. NMR'', '''35'''(2), 117-135. (DOI [http://dx.doi.org/10.1007/s10858-006-9007-z 10.1007/s10858-006-9007-z]).
* [*Davis et al., 1994] Davis, D. G., Perlman, M. E., and London, R. E. (1994). Direct measurements of the dissociation-rate constant for inhibitor-enzyme complexes via the T1rho and T2 (CPMG) methods. ''J. Magn. Reson.'', '''104'''(3), 266-275. (DOI [http://dx.doi.org/10.1006/jmrb.1994.1084 10.1006/jmrb.1994.1084]).
* [*Ishima and Torchia 1999] Ishima, R. and Torchia, D. A. (2005). Error estimation and global fitting in transverse-relaxation dispersion experiments to determine chemical-exchange parameters. ''J. Biomol. NMR'', '''32'''(1), 41-54. (DOI [http://dx.doi.org/10.1007/s10858-005-3593-z 10.1007/s10858-005-3593-z]).
* [*Luz and Meiboom 1963] Luz, Z. and Meiboom, S. (1963). Nuclear magnetic resonance study of protolysis of trimethylammonium ion in aqueous solution - order of reaction with respect to solvent. ''J. Chem. Phys.'', '''39'''(2), 366-370. (DOI [http://dx.doi.org/10.1063/1.1734254 10.1063/1.1734254]).
* [*Meiboom 1961] Meiboom, S. (1961). Nuclear magnetic resonance study of proton transfer in water. ''J. Chem. Phys.'', '''34'''(2), 375-388. (DOI [http://dx.doi.org/10.1063/1.1700960 10.1063/1.1700960]).
* [*Morin 2014] Morin, S., Linnet, T. E., Lescanne, M., Schanda, P., Thompson, G. S., Tollinger, M., Teilum, K., Gagne, S., Marion, D., Griesinger, C., Blackledge, M., and d’Auvergne, E. J. (2014). relax: the analysis of biomolecular kinetics and thermodynamics using NMR relaxation dispersion data. ''Bioinformatics'', '''30'''(15), 2219-2220. (DOI [http://dx.doi.org/10.1093/bioinformatics/btu166 10.1093/bioinformatics/btu166]).
* [*Tollinger et al., 2001] Tollinger, M., Skrynnikov, N. R., Mulder, F. A. A., Forman-Kay, J. D., and Kay, L. E. (2001). Slow dynamics in folded and unfolded states of an sh3 domain. ''J. Am. Chem. Soc.'', '''123'''(46), 11341-11352. (DOI [http://dx.doi.org/10.1021/ja011300z 10.1021/ja011300z]).
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= See also =
